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{
"id": "mp-1521869",
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"structure_string": "Sr1 Ca1 Cr4 O12\n1.0\n0.000000 3.784798 3.736603\n0.000000 -3.784798 3.736603\n7.512000 0.000000 0.000000\nSr Ca Cr O\n1 1 4 12\ndirect\n0.988331 0.988331 0.500000 Sr\n0.513689 0.513689 0.000000 Ca\n0.494231 0.000476 0.752040 Cr\n0.494231 0.000476 0.247960 Cr\n0.000476 0.494231 0.247960 Cr\n0.000476 0.494231 0.752040 Cr\n0.772819 0.229306 0.755255 O\n0.229306 0.772819 0.755255 O\n0.229306 0.772819 0.244745 O\n0.772819 0.229306 0.244745 O\n0.722546 0.722546 0.726358 O\n0.282252 0.282252 0.784064 O\n0.282252 0.282252 0.215936 O\n0.722546 0.722546 0.273642 O\n0.520915 0.963049 0.000000 O\n0.481193 0.027861 0.500000 O\n0.963049 0.520915 0.000000 O\n0.027861 0.481193 0.500000 O\n",
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{
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{
"id": "mp-1232062",
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"structure_string": "Sm8 Mg4 Se16\n1.0\n-7.626548 0.000000 0.000000\n-0.007010 -8.849140 0.000000\n1.350763 2.273085 13.667587\nSm Mg Se\n8 4 16\ndirect\n0.864763 0.300434 0.696972 Sm\n0.135237 0.699566 0.303028 Sm\n0.758751 0.127956 0.000802 Sm\n0.241249 0.872044 0.999198 Sm\n0.631513 0.443731 0.301410 Sm\n0.368487 0.556269 0.698590 Sm\n0.633072 0.957314 0.305250 Sm\n0.366928 0.042686 0.694750 Sm\n0.866467 0.800205 0.702518 Mg\n0.133533 0.199795 0.297482 Mg\n0.750903 0.621986 0.995605 Mg\n0.249097 0.378014 0.004395 Mg\n0.909767 0.358515 0.899095 Se\n0.090233 0.641485 0.100905 Se\n0.889486 0.841351 0.890801 Se\n0.110514 0.158649 0.109199 Se\n0.835282 0.219578 0.374643 Se\n0.164718 0.780422 0.625357 Se\n0.809242 0.719053 0.379280 Se\n0.190758 0.280947 0.620720 Se\n0.698648 0.017054 0.626561 Se\n0.301352 0.982946 0.373439 Se\n0.696431 0.545942 0.626268 Se\n0.303569 0.454058 0.373732 Se\n0.608725 0.892159 0.102799 Se\n0.391275 0.107841 0.897201 Se\n0.592642 0.409830 0.099774 Se\n0.407358 0.590170 0.900226 Se\n",
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"formula_full": "Sm8 Mg4 Se16",
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{
"id": "mp-25248",
"created_at": "2022-09-04T14:46:03.061481Z",
"structure_string": "Li8 Cu6 O12\n1.0\n4.164283 5.057472 0.000000\n-4.164283 5.057472 0.000000\n0.000000 3.367364 6.537145\nLi Cu O\n8 6 12\ndirect\n0.699457 0.022600 0.867238 Li\n0.977400 0.300543 0.132762 Li\n0.362832 0.362832 0.859180 Li\n0.314662 0.685338 0.500000 Li\n0.022600 0.699457 0.867238 Li\n0.637168 0.637168 0.140820 Li\n0.300543 0.977400 0.132762 Li\n0.685338 0.314662 0.500000 Li\n0.511582 0.182036 0.257214 Cu\n0.154796 0.154796 0.730889 Cu\n0.182036 0.511582 0.257214 Cu\n0.817964 0.488418 0.742786 Cu\n0.845204 0.845204 0.269111 Cu\n0.488418 0.817964 0.742786 Cu\n0.070532 0.407060 0.825477 O\n0.434025 0.434025 0.342003 O\n0.273422 0.273422 0.153751 O\n0.890524 0.238977 0.664325 O\n0.761023 0.109476 0.335675 O\n0.407060 0.070532 0.825477 O\n0.592940 0.929468 0.174523 O\n0.238977 0.890524 0.664325 O\n0.109476 0.761023 0.335675 O\n0.726578 0.726578 0.846249 O\n0.929468 0.592940 0.174523 O\n0.565975 0.565975 0.657997 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Cu-Li-O",
"density": 3.7919934936656854,
"density_atomic": 0.0944238080221645,
"volume": 275.35428346521365,
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"formula_full": "Li8 Cu6 O12",
"formula_reduced": "Li4(CuO2)3",
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"spacegroup": 12
},
{
"id": "mp-1245856",
"created_at": "2022-09-04T14:46:03.062466Z",
"structure_string": "Al2 In2 N4\n1.0\n5.691351 0.371255 -0.500612\n-2.251191 4.177877 0.000000\n-6.880320 -3.707365 4.999128\nAl In N\n2 2 4\ndirect\n0.000000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.049476 0.125000 N\n0.500000 0.950524 0.625000 N\n0.401047 0.450524 0.325524 N\n0.598953 0.549476 0.924476 N\n",
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"formula_full": "Al2 In2 N4",
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{
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"structure_string": "Y2 C2 Cl2\n1.0\n1.887948 3.445867 0.000000\n-1.887948 3.445867 0.000000\n0.000000 0.956563 9.574551\nY C Cl\n2 2 2\ndirect\n0.855675 0.855675 0.154899 Y\n0.144325 0.144325 0.845101 Y\n0.573336 0.573336 0.040179 C\n0.426664 0.426664 0.959821 C\n0.822852 0.822852 0.667556 Cl\n0.177148 0.177148 0.332444 Cl\n",
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{
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{
"id": "mp-1393149",
"created_at": "2022-09-04T14:46:03.085034Z",
"structure_string": "Mg1 Fe4 O8\n1.0\n2.932254 0.000381 0.602175\n1.369685 7.098954 0.770687\n-0.000859 0.406373 7.452103\nMg Fe O\n1 4 8\ndirect\n0.343790 0.128113 0.196028 Mg\n0.637032 0.174833 0.562844 Fe\n0.150787 0.509594 0.201357 Fe\n0.845712 0.484993 0.835525 Fe\n0.359989 0.801833 0.490373 Fe\n0.861623 0.672382 0.616560 O\n0.461283 0.329828 0.759542 O\n0.540211 0.649034 0.283025 O\n0.145989 0.305307 0.414680 O\n0.173978 0.011660 0.652065 O\n0.794824 0.322019 0.099904 O\n0.843743 0.980946 0.343277 O\n0.219201 0.620097 0.953613 O\n",
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{
"id": "mp-1040210",
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{
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"structure_string": "Zn1 Ni2 N2\n1.0\n3.485049 0.000000 0.000000\n0.000000 3.485049 0.000000\n0.000000 0.000000 5.136003\nZn Ni N\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.730241 Ni\n0.000000 0.000000 0.269759 Ni\n0.000000 0.500000 0.244438 N\n0.500000 0.000000 0.755562 N\n",
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{
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"structure_string": "Zr4 Al2 N2\n1.0\n1.631121 -2.825184 0.000000\n1.631121 2.825184 0.000000\n0.000000 0.000000 14.427910\nZr Al N\n4 2 2\ndirect\n0.333333 0.666667 0.089077 Zr\n0.666667 0.333333 0.589077 Zr\n0.666667 0.333333 0.910923 Zr\n0.333333 0.666667 0.410923 Zr\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"Al",
"N"
],
"chemical_system": "Al-N-Zr",
"density": 5.580413330073779,
"density_atomic": 0.06016219176417547,
"volume": 132.97387886662278,
"volume_molar": 10.009842699224894,
"formula_full": "Zr4 Al2 N2",
"formula_reduced": "Zr2AlN",
"formula_anonymous": "ABC2",
"energy": -67.69434849999999,
"energy_per_atom": -8.461793562499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.9723485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.197000Z",
"spacegroup": 194
},
{
"id": "mp-772211",
"created_at": "2022-09-04T14:46:03.147429Z",
"structure_string": "Mn5 Sb1 P6 O24\n1.0\n7.549098 -4.338845 0.000000\n7.549098 4.338845 0.000000\n5.055346 0.000000 7.089283\nMn Sb P O\n5 1 6 24\ndirect\n0.005691 0.005691 0.005691 Mn\n0.354526 0.354526 0.354526 Mn\n0.499344 0.499344 0.499344 Mn\n0.145928 0.145928 0.145928 Mn\n0.644027 0.644027 0.644027 Mn\n0.855874 0.855874 0.855874 Sb\n0.044558 0.454252 0.747568 P\n0.454252 0.747568 0.044558 P\n0.747568 0.044558 0.454252 P\n0.253281 0.955166 0.539182 P\n0.539182 0.253281 0.955166 P\n0.955166 0.539182 0.253281 P\n0.493669 0.691968 0.885978 O\n0.691968 0.885978 0.493669 O\n0.885978 0.493669 0.691968 O\n0.056546 0.265764 0.915838 O\n0.009452 0.615245 0.808175 O\n0.237708 0.443520 0.588280 O\n0.265764 0.915838 0.056546 O\n0.443520 0.588280 0.237708 O\n0.194124 0.987280 0.385713 O\n0.588280 0.237708 0.443520 O\n0.082175 0.938140 0.739306 O\n0.385713 0.194124 0.987280 O\n0.615245 0.808175 0.009452 O\n0.915838 0.056546 0.265764 O\n0.409991 0.758717 0.563635 O\n0.808175 0.009452 0.615245 O\n0.563635 0.409991 0.758717 O\n0.739306 0.082175 0.938140 O\n0.758717 0.563635 0.409991 O\n0.987280 0.385713 0.194124 O\n0.938140 0.739306 0.082175 O\n0.110800 0.515771 0.302798 O\n0.302798 0.110800 0.515771 O\n0.515771 0.302798 0.110800 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sb",
"density": 3.4550143813484815,
"density_atomic": 0.07751772037410318,
"volume": 464.40994170446146,
"volume_molar": 7.76872788691017,
"formula_full": "Mn5 Sb1 P6 O24",
"formula_reduced": "Mn5Sb(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -287.87756955,
"energy_per_atom": -7.996599154166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.04956955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0004301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.519000Z",
"spacegroup": 146
}
]
}